2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C21H24N2O4S — CID 5207784

IUPAC2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOc1ccc(-c2csc3ncn(C(C)C(=O)OCC(C)C)c(=O)c23)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-26-16-8-6-15(7-9-16)17-11-28-19-18(17)20(24)23(12-22-19)14(4)21(25)27-10-13(2)3/h6-9,11-14H,5,10H2,1-4H3
InChIKeyZEMRQTVKTKOEFX-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.28
Rot. Bonds7

About 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 5207784) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID5207784
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOc1ccc(-c2csc3ncn(C(C)C(=O)OCC(C)C)c(=O)c23)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-26-16-8-6-15(7-9-16)17-11-28-19-18(17)20(24)23(12-22-19)14(4)21(25)27-10-13(2)3/h6-9,11-14H,5,10H2,1-4H3
InChIKeyZEMRQTVKTKOEFX-UHFFFAOYSA-N
XLogP4.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804
methyl 2-[4-oxo-5-(4-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4176515
ethyl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 44636660

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 5207784) is 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCOc1ccc(-c2csc3ncn(C(C)C(=O)OCC(C)C)c(=O)c23)cc1.
What is the InChIKey of 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is ZEMRQTVKTKOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-26-16-8-6-15(7-9-16)17-11-28-19-18(17)20(24)23(12-22-19)14(4)21(25)27-10-13(2)3/h6-9,11-14H,5,10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 400.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 5207784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).